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Anomalous Frictional Behaviors of Ir and Au Tips Sliding on Graphene/Ni(111) Substrate: Density Functional Theory Calculations Lei Gao, Yuan Ma, Yanmin Liu, Aisheng Song, Tianbao Ma, Yuanzhong Hu, Yanjing Su, and Lijie Qiao J. Phys. Chem. C, Just Accepted Manuscript • DOI: 10.1021/acs.jpcc.7b06303 • Publication Date (Web): 15 Sep 2017 Downloaded from http://pubs.acs.org on September 17, 2017
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The Journal of Physical Chemistry
Anomalous Frictional Behaviors of Ir and Au Tips Sliding on Graphene/Ni(111) Substrate: Density Functional Theory Calculations Lei Gao,a Yuan Ma,a Yanmin Liu,b Aisheng Song,b Tianbao Ma,b* Yuanzhong Hu,b Yanjing Su,a* and Lijie Qiaoa a
Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE),
University of Science and Technology Beijing, Beijing 100083, China b
State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, China
Corresponding Author:
[email protected];
[email protected] ABSTRACT The atomic force microscope (AFM) provides a facilitating tool to investigate the atomic-scale friction properties of surfaces through the sliding of the scanning tip, therefore the interaction between the tip and the surface should play an important role to determine the frictional behaviors. In this study, density functional theory (DFT) calculations have been carried out to perform the pushing down processes of a tip (10 atoms Ir or Au tip) on the top, hollow, and bridge sites of graphene/Ni(111) substrate. The calculation results indicate that the interactions between the tips and the graphene/Ni(111) substrate influence the adsorption energy remarkably, leading to the sequence of bridge
